tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate

C19H27N3O4S — CID 58986302

IUPACtert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate
SMILESCO[C@@H]1C[C@@H](C(=O)N/C(=N/C(=O)OC(C)(C)C)SC)N(c2ccccc2)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-17(27-5)20-16(23)15-11-14(25-4)12-22(15)13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,21,23,24)/t14-,15+/m1/s1
InChIKeyRUJWROIYGBSZKI-CABCVRRESA-N
MW393.51 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate

tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate (PubChem CID 58986302) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate
PubChem CID58986302
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate
SMILESCO[C@@H]1C[C@@H](C(=O)N/C(=N/C(=O)OC(C)(C)C)SC)N(c2ccccc2)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-17(27-5)20-16(23)15-11-14(25-4)12-22(15)13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,21,23,24)/t14-,15+/m1/s1
InChIKeyRUJWROIYGBSZKI-CABCVRRESA-N
XLogP3.05
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate (CID 58986302) is tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate is CO[C@@H]1C[C@@H](C(=O)N/C(=N/C(=O)OC(C)(C)C)SC)N(c2ccccc2)C1.
What is the InChIKey of tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate?
The InChIKey is RUJWROIYGBSZKI-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(24)21-17(27-5)20-16(23)15-11-14(25-4)12-22(15)13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,21,23,24)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate?
tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate has a molecular weight of 393.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[[(2S,4R)-4-methoxy-1-phenylpyrrolidine-2-carbonyl]amino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 58986302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).